(4S)-3-[2-(1,3-benzodioxol-5-yl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C15H17NO5 — CID 11130061

IUPAC(4S)-3-[2-(1,3-benzodioxol-5-yl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H17NO5/c1-9(2)11-7-19-15(18)16(11)14(17)6-10-3-4-12-13(5-10)21-8-20-12/h3-5,9,11H,6-8H2,1-2H3/t11-/m1/s1
InChIKeyFMSFZXVKCBKZRP-LLVKDONJSA-N
MW291.30 g/mol
LogP1.96
Rot. Bonds3

About (4S)-3-[2-(1,3-benzodioxol-5-yl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-(1,3-benzodioxol-5-yl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 11130061) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is (4S)-3-[2-(1,3-benzodioxol-5-yl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-(1,3-benzodioxol-5-yl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID11130061
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name(4S)-3-[2-(1,3-benzodioxol-5-yl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H17NO5/c1-9(2)11-7-19-15(18)16(11)14(17)6-10-3-4-12-13(5-10)21-8-20-12/h3-5,9,11H,6-8H2,1-2H3/t11-/m1/s1
InChIKeyFMSFZXVKCBKZRP-LLVKDONJSA-N
XLogP1.96
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-3-[3-(4-chlorophenyl)propanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 122642087
(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95545466
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one
CID 14127905
(4S)-4-propan-2-yl-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-1,3-oxazolidin-2-one;(4R)-4-propan-2-yl-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-1,3-oxazolidin-2-one;(4R)-4-propan-2-yl-3-[(2R)-2-(3,4,5-trimethoxyphenyl)propanoyl]-1,3-oxazolidin-2-one;(4S)-4-propan-2-yl-3-[(2S)-2-(3,4,5-trimethoxyphenyl)propanoyl]-1,3-oxazolidin-2-one;2-(3,4,5-trimethoxyphenyl)acetic acid
CID 158074928
(4S)-4-propan-2-yl-3-(3,3,3-trideuterio-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 25239998
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801526
(4S)-3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11053746
(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
CID 95210415
1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]ethylidenevanadium
CID 145149624

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-(1,3-benzodioxol-5-yl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-(1,3-benzodioxol-5-yl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 11130061) is (4S)-3-[2-(1,3-benzodioxol-5-yl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-(1,3-benzodioxol-5-yl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-(1,3-benzodioxol-5-yl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C(=O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (4S)-3-[2-(1,3-benzodioxol-5-yl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is FMSFZXVKCBKZRP-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17NO5/c1-9(2)11-7-19-15(18)16(11)14(17)6-10-3-4-12-13(5-10)21-8-20-12/h3-5,9,11H,6-8H2,1-2H3/t11-/m1/s1.
What are the key properties of (4S)-3-[2-(1,3-benzodioxol-5-yl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-(1,3-benzodioxol-5-yl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 291.30 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-(1,3-benzodioxol-5-yl)acetyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11130061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).